GENERAL INFO

Title: 000189682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2015.13223806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 -2.6306 0.1524 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4013 -185.2073 -176.1574 -7.2777 1.5654 7.4417

JOB |

Energies

Energy Value Units
SCF Done: -2015.13227514 Eh
Zero-point correction 0.356840 Eh
Thermal correction to Energy 0.382587 Eh
Thermal correction to Enthalpy 0.383531 Eh
Thermal correction to Gibbs Free Energy 0.302269 Eh
Sum of electronic and zero-point Energies -2014.775435 Eh
Sum of electronic and thermal Energies -2014.749689 Eh
Sum of electronic and thermal Enthalpies -2014.748744 Eh
Sum of electronic and thermal Free Energies -2014.830006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1382 2.2746 -0.9100 3.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5311 -180.0127 -182.4376 4.9830 -2.0844 9.2970

Report data Creative Commons License
This HTML file Creative Commons License